3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylic acid

• ChemBase ID: 83232
• Molecular Formular: C10H5Cl2NO2S
• Molecular Mass: 274.1232
• Monoisotopic Mass: 272.94180477
• SMILES: s1c(c(c(n1)Cl)C(=O)O)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1snc(c1C(=O)O)Cl
• InChI: InChI=1S/C10H5Cl2NO2S/c11-6-4-2-1-3-5(6)8-7(10(14)15)9(12)13-16-8/h1-4H,(H,14,15)
• InChIKey: CKJSRXLZLGBAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 3-chloro-5-(2-chlorophenyl)-1,2-thiazole-4-carboxylic acid
• Synonyms: 3-chloro-5-(2-chlorophenyl)isothiazole-4-carboxylic acid

Database IDs

• CAS Number: 306935-52-4
• MDL Number: MFCD00110611
• PubChem SID: 162070351
• PubChem CID: 2779906

CALCULATED PROPERTIES

• Acid pKa: 3.23934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4320635
• LogD (pH = 7.4): 0.23431657
• Log P: 3.67264
• Molar Refractivity: 64.8464 cm^3
• Polarizability: 25.341253 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true